#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013818
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m112
_journal_page_last  m113
_publ_section_title
;
Polymeric aqua(1,10-phenanthroline)(\m~4~-dihydrogen benzene-1,2,4,5-
tetracarboxylato)cobalt(II)
;
loop_
_publ_author_name
  'Mao-Lin Hu'
  'Hong-Ping Xiao'
  'Ji-Xin Yuan'
_chemical_formula_moiety  'C22 H14 Co N2 O9'
_chemical_formula_sum  'C22 H14 Co N2 O9'
_chemical_formula_iupac  '[Co (C10 H4 O8) (C12 H8 N2) (H2 O)]'
_chemical_formula_weight  509.28
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P1 '
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.6876(9)
_cell_length_b  10.2079(10)
_cell_length_c  11.3561(11)
_cell_angle_alpha  86.8080(10)
_cell_angle_beta  72.1410(10)
_cell_angle_gamma  64.9280(10)
_cell_volume  964.58(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  273(2)
_exptl_crystal_density_diffrn  1.753
_diffrn_ambient_temperature  273(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Co1 0.03047(3) 0.64435(2) 0.26583(2) 0.01981(10) Uani d . 1 . . Co
  O1 -0.15217(15) 0.58018(14) 0.36161(11) 0.0274(3) Uani d . 1 . . O
  O2 -0.24254(18) 0.55106(18) 0.21105(12) 0.0379(4) Uani d . 1 . . O
  H2 -0.1881 0.5914 0.1709 0.057 Uiso calc R 1 . . H
  O3 -0.31281(14) 0.65972(13) 0.65043(12) 0.0255(3) Uani d . 1 . . O
  O4 -0.15180(14) 0.42311(13) 0.59928(11) 0.0232(3) Uani d . 1 . . O
  O5 -0.07601(15) 0.68519(13) 0.12147(11) 0.0256(3) Uani d . 1 . . O
  O6 -0.19525(18) 0.76792(14) -0.02205(12) 0.0340(3) Uani d . 1 . . O
  O7 0.37471(16) 1.00736(15) -0.20818(14) 0.0391(4) Uani d . 1 . . O
  O8 0.38653(17) 0.78590(15) -0.21772(15) 0.0440(4) Uani d . 1 . . O
  H8 0.4760 0.7671 -0.2666 0.066 Uiso calc R 1 . . H
  O9 0.18396(17) 0.44222(14) 0.16821(13) 0.0320(3) Uani d D 1 . . O
  H9 0.2270 0.3861 0.2142 0.048 Uiso calc R 1 . . H
  N1 -0.10232(18) 0.85251(15) 0.36087(13) 0.0239(3) Uani d . 1 . . N
  N2 0.19074(17) 0.73961(16) 0.19143(13) 0.0234(3) Uani d . 1 . . N
  C1 -0.2458(2) 0.9054(2) 0.44578(18) 0.0336(4) Uani d . 1 . . C
  H1 -0.3007 0.8474 0.4663 0.040 Uiso calc R 1 . . H
  C2 -0.3181(3) 1.0449(2) 0.5059(2) 0.0437(5) Uani d . 1 . . C
  H2A -0.4195 1.0788 0.5647 0.052 Uiso calc R 1 . . H
  C3 -0.2382(3) 1.1305(2) 0.4771(2) 0.0450(6) Uani d . 1 . . C
  H3 -0.2855 1.2238 0.5160 0.054 Uiso calc R 1 . . H
  C4 -0.0847(3) 1.0783(2) 0.38913(18) 0.0348(5) Uani d . 1 . . C
  C5 0.0121(3) 1.1573(2) 0.3574(2) 0.0442(6) Uani d . 1 . . C
  H5 -0.0288 1.2509 0.3942 0.053 Uiso calc R 1 . . H
  C6 0.1603(3) 1.0987(2) 0.2760(2) 0.0438(6) Uani d . 1 . . C
  H6 0.2206 1.1522 0.2581 0.053 Uiso calc R 1 . . H
  C7 0.2283(3) 0.9555(2) 0.21557(18) 0.0330(4) Uani d . 1 . . C
  C8 0.3838(3) 0.8874(3) 0.1315(2) 0.0426(5) Uani d . 1 . . C
  H8A 0.4494 0.9358 0.1105 0.051 Uiso calc R 1 . . H
  C9 0.4380(3) 0.7500(3) 0.0809(2) 0.0424(5) Uani d . 1 . . C
  H9A 0.5414 0.7034 0.0260 0.051 Uiso calc R 1 . . H
  C10 0.3374(2) 0.6799(2) 0.11196(18) 0.0329(4) Uani d . 1 . . C
  H10 0.3752 0.5869 0.0752 0.040 Uiso calc R 1 . . H
  C11 0.1359(2) 0.87599(19) 0.24367(16) 0.0239(4) Uani d . 1 . . C
  C12 -0.0216(2) 0.93725(18) 0.33264(16) 0.0247(4) Uani d . 1 . . C
  C13 -0.2456(2) 0.55366(18) 0.32534(16) 0.0214(4) Uani d . 1 . . C
  C14 -0.37430(19) 0.52296(17) 0.41623(15) 0.0191(3) Uani d . 1 . . C
  C15 -0.38829(19) 0.52132(17) 0.54273(15) 0.0182(3) Uani d . 1 . . C
  C16 -0.5140(2) 0.49829(17) 0.62414(15) 0.0201(3) Uani d . 1 . . C
  H16 -0.5241 0.4970 0.7083 0.024 Uiso calc R 1 . . H
  C17 -0.27171(19) 0.53728(17) 0.59906(14) 0.0185(3) Uani d . 1 . . C
  C18 -0.1196(2) 0.77691(17) 0.04299(15) 0.0204(3) Uani d . 1 . . C
  C19 -0.0615(2) 0.89547(17) 0.02549(15) 0.0194(3) Uani d . 1 . . C
  C20 0.0892(2) 0.86184(18) -0.05910(15) 0.0211(3) Uani d . 1 . . C
  H20 0.1498 0.7689 -0.0993 0.025 Uiso calc R 1 . . H
  C21 0.1519(2) 0.96457(18) -0.08526(15) 0.0204(3) Uani d . 1 . . C
  C22 0.3159(2) 0.92358(19) -0.17620(16) 0.0239(4) Uani d . 1 . . C
  H9B 0.171(3) 0.393(2) 0.1223(18) 0.042(6) Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Co1 0.01856(14) 0.02002(14) 0.02412(15) -0.01067(10) -0.00741(10) 0.00112(9)
  O1 0.0270(7) 0.0426(8) 0.0246(6) -0.0253(6) -0.0099(5) 0.0082(5)
  O2 0.0484(9) 0.0664(10) 0.0230(7) -0.0466(8) -0.0131(6) 0.0136(6)
  O3 0.0231(6) 0.0226(6) 0.0322(7) -0.0096(5) -0.0100(5) -0.0036(5)
  O4 0.0202(6) 0.0237(6) 0.0264(6) -0.0069(5) -0.0111(5) -0.0006(5)
  O5 0.0317(7) 0.0300(7) 0.0274(7) -0.0217(6) -0.0149(5) 0.0121(5)
  O6 0.0517(9) 0.0355(7) 0.0354(7) -0.0293(7) -0.0268(7) 0.0105(6)
  O7 0.0302(7) 0.0365(8) 0.0486(9) -0.0213(6) 0.0018(6) -0.0032(6)
  O8 0.0297(8) 0.0295(7) 0.0564(10) -0.0136(6) 0.0129(7) -0.0142(7)
  O9 0.0407(8) 0.0237(7) 0.0342(7) -0.0098(6) -0.0200(6) -0.0038(6)
  N1 0.0235(8) 0.0233(7) 0.0244(7) -0.0080(6) -0.0098(6) 0.0016(6)
  N2 0.0233(8) 0.0249(7) 0.0256(7) -0.0128(6) -0.0091(6) 0.0032(6)
  C1 0.0260(10) 0.0363(11) 0.0324(10) -0.0076(8) -0.0090(8) 0.0009(8)
  C2 0.0352(12) 0.0395(12) 0.0359(11) 0.0021(10) -0.0085(9) -0.0053(9)
  C3 0.0565(14) 0.0248(10) 0.0377(11) 0.0024(10) -0.0206(11) -0.0065(8)
  C4 0.0538(13) 0.0213(9) 0.0323(10) -0.0108(9) -0.0255(10) 0.0040(8)
  C5 0.0801(18) 0.0235(10) 0.0433(12) -0.0257(11) -0.0338(13) 0.0064(9)
  C6 0.0784(17) 0.0380(12) 0.0457(13) -0.0425(12) -0.0371(13) 0.0176(10)
  C7 0.0496(12) 0.0381(11) 0.0329(10) -0.0320(10) -0.0247(9) 0.0156(8)
  C8 0.0484(13) 0.0621(15) 0.0435(12) -0.0443(12) -0.0222(10) 0.0211(11)
  C9 0.0290(11) 0.0589(14) 0.0435(12) -0.0255(10) -0.0084(9) 0.0112(10)
  C10 0.0274(10) 0.0361(10) 0.0333(10) -0.0144(8) -0.0052(8) 0.0016(8)
  C11 0.0323(10) 0.0246(9) 0.0239(9) -0.0161(8) -0.0161(8) 0.0064(7)
  C12 0.0349(10) 0.0204(8) 0.0242(9) -0.0116(8) -0.0170(8) 0.0042(7)
  C13 0.0226(9) 0.0219(8) 0.0230(9) -0.0123(7) -0.0076(7) 0.0028(6)
  C14 0.0179(8) 0.0171(8) 0.0232(8) -0.0082(7) -0.0066(7) 0.0019(6)
  C15 0.0164(8) 0.0161(8) 0.0234(8) -0.0070(6) -0.0078(6) 0.0012(6)
  C16 0.0217(8) 0.0222(8) 0.0188(8) -0.0112(7) -0.0070(7) 0.0027(6)
  C17 0.0168(8) 0.0238(9) 0.0166(8) -0.0113(7) -0.0040(6) 0.0021(6)
  C18 0.0212(8) 0.0214(8) 0.0183(8) -0.0101(7) -0.0039(7) -0.0006(6)
  C19 0.0232(8) 0.0208(8) 0.0184(8) -0.0112(7) -0.0099(7) 0.0038(6)
  C20 0.0234(9) 0.0180(8) 0.0220(8) -0.0091(7) -0.0068(7) 0.0005(6)
  C21 0.0211(9) 0.0228(8) 0.0194(8) -0.0102(7) -0.0084(7) 0.0025(6)
  C22 0.0231(9) 0.0258(9) 0.0239(9) -0.0110(7) -0.0080(7) 0.0014(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co1 O9 . 2.0834(13) yes
  Co1 N1 . 2.1028(15) yes
  Co1 N2 . 2.1103(14) yes
  Co1 O1 . 2.1131(12) yes
  Co1 O4 2_566 2.1220(12) yes
  Co1 O5 . 2.1266(12) yes
  O1 C13 . 1.229(2) ?
  O2 C13 . 1.291(2) ?
  O2 H2 . 0.8200 ?
  O3 C17 . 1.256(2) ?
  O4 C17 . 1.250(2) ?
  O4 Co1 2_566 2.1220(12) ?
  O5 C18 . 1.285(2) ?
  O6 C18 . 1.220(2) ?
  O7 C22 . 1.200(2) ?
  O8 C22 . 1.314(2) ?
  O8 H8 . 0.8200 ?
  O9 H9 . 0.8200 ?
  O9 H9B . 0.816(10) ?
  N1 C1 . 1.324(2) ?
  N1 C12 . 1.360(2) ?
  N2 C10 . 1.321(2) ?
  N2 C11 . 1.358(2) ?
  C1 C2 . 1.397(3) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.363(3) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.404(3) ?
  C3 H3 . 0.9300 ?
  C4 C12 . 1.406(2) ?
  C4 C5 . 1.436(3) ?
  C5 C6 . 1.339(4) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.436(3) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.403(3) ?
  C7 C11 . 1.405(2) ?
  C8 C9 . 1.361(3) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.393(3) ?
  C9 H9A . 0.9300 ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.434(3) ?
  C13 C14 . 1.491(2) ?
  C14 C16 2_466 1.394(2) ?
  C14 C15 . 1.401(2) ?
  C15 C16 . 1.386(2) ?
  C15 C17 . 1.524(2) ?
  C16 C14 2_466 1.394(2) ?
  C16 H16 . 0.9300 ?
  C18 C19 . 1.517(2) ?
  C19 C20 . 1.387(2) ?
  C19 C21 2_575 1.397(2) ?
  C20 C21 . 1.397(2) ?
  C20 H20 . 0.9300 ?
  C21 C19 2_575 1.397(2) ?
  C21 C22 . 1.498(2) ?
_cod_database_code 2013818